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chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI
https://www.ebi.ac.uk/chembl/
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Show stereochemistry #1255

Open Emma-Manners opened 4 years ago

Emma-Manners commented 4 years ago

This display is great but I have a couple of queries:

Occasionally the label is not displayed at the chiral centre

Screenshot 2020-04-09 at 10 00 03 Screenshot 2020-04-09 at 12 19 30

In one case there is a mismatch between the ChEMBL chirality label versus prescribing information/G-SRS, I'm not sure why though.

Screenshot 2020-04-15 at 14 33 32 Screenshot 2020-04-15 at 14 33 38

https://www.accessdata.fda.gov/drugsatfda_docs/label/2008/021779s006lbl.pdf

Screenshot 2020-04-15 at 15 45 39

https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL488025/

eloyfelix commented 3 years ago

Hi Emma,

First issue: Can you try how the labels look using this sketcher? https://lifescience.opensource.epam.com/ketcher/demo.html

Second issue: 2020.09 RDKit release will include a new CIP calculator that improves some issues when calculating the chiral centers. We can check to upgrade the version in Beaker when they release the fix.

Emma-Manners commented 3 years ago

Re. first issue. One of the stereo labels is different when I use the Sketcher above vs. Draw a Structure in ChEMBL. The Sketcher stereo matches the prescribing information/G-SRS.

Second issue: Sounds good!